(2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate

C25H33Br2N5O5S — CID 57177431

About (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate

(2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate (PubChem CID 57177431) has the molecular formula C25H33Br2N5O5S and a molecular weight of 675.44 g/mol. Its IUPAC name is (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate.

Molecular Properties

• Compound Name: (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate
• PubChem CID: 57177431
• Molecular Formula: C25H33Br2N5O5S
• Molecular Weight: 675.44 g/mol
• Exact Mass: 673.06
• IUPAC Name: (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate
• SMILES: CN1CCC(N2CCN(C(=O)[C@H](Cc3cc(Br)c(N)c(Br)c3)NS(=O)(=O)Oc3ccccc3O)CC2)CC1
• InChI: InChI=1S/C25H33Br2N5O5S/c1-30-8-6-18(7-9-30)31-10-12-32(13-11-31)25(34)21(16-17-14-19(26)24(28)20(27)15-17)29-38(35,36)37-23-5-3-2-4-22(23)33/h2-5,14-15,18,21,29,33H,6-13,16,28H2,1H3/t21-/m0/s1
• InChIKey: HELJREIUWKLYPG-NRFANRHFSA-N
• XLogP: 2.56
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.44
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate?

The IUPAC name of (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate (CID 57177431) is (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate.

What is the SMILES notation for (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate?

The canonical SMILES for (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate is CN1CCC(N2CCN(C(=O)[C@H](Cc3cc(Br)c(N)c(Br)c3)NS(=O)(=O)Oc3ccccc3O)CC2)CC1.

What is the InChIKey of (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate?

The InChIKey is HELJREIUWKLYPG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33Br2N5O5S/c1-30-8-6-18(7-9-30)31-10-12-32(13-11-31)25(34)21(16-17-14-19(26)24(28)20(27)15-17)29-38(35,36)37-23-5-3-2-4-22(23)33/h2-5,14-15,18,21,29,33H,6-13,16,28H2,1H3/t21-/m0/s1.

What are the key properties of (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate?

(2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate has a molecular weight of 675.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate is sourced from PubChem (CID 57177431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).